CID 9842599

Bay r3401

Structural Information

Molecular Formula
C20H22ClNO4
SMILES
CCN1C(=C(C(C2=C1COC2=O)C3=CC=CC=C3Cl)C(=O)OC(C)C)C
InChI
InChI=1S/C20H22ClNO4/c1-5-22-12(4)16(20(24)26-11(2)3)17(13-8-6-7-9-14(13)21)18-15(22)10-25-19(18)23/h6-9,11,17H,5,10H2,1-4H3
InChIKey
NPUSXSOBPNHOPH-UHFFFAOYSA-N
Compound name
propan-2-yl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1170
Patents

375.12375 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13103 186.4
[M+Na]+ 398.11297 199.9
[M+NH4]+ 393.15757 193.2
[M+K]+ 414.08691 195.5
[M-H]- 374.11647 190.2
[M+Na-2H]- 396.09842 189.4
[M]+ 375.12320 189.6
[M]- 375.12430 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe